Title: Isophorone
CAS Registry Number: 78-59-1
CAS Name: 3,5,5-Trimethyl-2-cyclohexen-1-one
Additional Names: a-isophorone; 1,5,5-trimethyl-3-oxocyclohexene; 1,3,3-trimethylcyclohexen-5-one; isoforon; isoacetophorone
Molecular Formula: C9H14O
Molecular Weight: 138.21
Percent Composition: C 78.21%, H 10.21%, O 11.58%
Literature References: Prepn: E. Knoevenagel, Ann. 297, 113 (1897). Synthesis: H. Ueda et al., Agric. Biol. Chem. 30, 1004 (1966); D. S. Torok, W. J. Scott, Tetrahedron Lett. 34, 3067 (1993). Colorimetric field test for determn in air: P. Andrew, R. Wood, Analyst 95, 691 (1970). Solid-phase microextraction/GC determn in aq. samples: J.-Y. Horng, S.-D. Huang, J. Chromatogr. A 678, 313 (1994). Brief description: P. D. Sherman, Jr., A. J. Papa in Kirk-Othmer Encyclopedia of Chemical Technology vol. 13 (Wiley-Interscience, New York, 3rd ed., 1981) pp 918-922. Review of prepn and purification: G. S. Salvapati, M. Janardanarao, J. Sci. Ind. Res. 42, 261-267 (1983). Review of toxicology and human exposure: Toxicological Profile for Isophorone (PB90-180225, 1989) pp 101.
Properties: Clear liquid with peppermint-like odor. bp 215.3°. Freezing pt -8.1°. Flash pt (open cup): 184°F (84°C). Autoignition pt: 864°F (462°C). d2020 0.9229. d420 0.9613. n420 1.4778. uv max (MeOH): 235.5 nm (e 14300). Vapor pressure at 20°: 0.3 mm Hg. Soly in water (mg/l): 12000 (20°); 14500 (25°). Sol in ether, acetone alcohol. LD50 in male, female rats and male mice (mg/kg): 2700 ±200, 2100 ±200, 2200 ±200 orally (PB90-180225).
Melting point: Freezing pt -8.1°
Boiling point: bp 215.3°
Flash point: Flash pt (open cup): 184°F (84°C)
Index of refraction: n420 1.4778
Absorption maximum: uv max (MeOH): 235.5 nm (e 14300)
Density: d2020 0.9229; d420 0.9613
Toxicity data: LD50 in male, female rats and male mice (mg/kg): 2700 ±200, 2100 ±200, 2200 ±200 orally (PB90-180225)
CAUTION: Potential symptoms of overexposure are irritation of eyes, nose, throat; headache, nausea, dizziness, fatigue, malaise, narcosis; dermatitis. See NIOSH Pocket Guide to Chemical Hazards (DHHS/NIOSH 97-140, 1997) p 178.
Use: Solvent in some printing inks, paints, lacquers and adhesives.

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